Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness

doi:10.1088/1674-1056/23/2/026201

中国物理B ›› 2014, Vol. 23 ›› Issue (2): 26201-026201.doi: 10.1088/1674-1056/23/2/026201

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness

濮春英^a, 周大伟^a, 包代小^b, 卢成^a, 靳希联^c, 宿太超^d, 张飞武^e

a College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China;
b The School Hospital, Nanyang Normal University, Nanyang 473061, China;
c State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
d Institute of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China;
e Nanochemistry Research Institute, Curtin University, Perth, WA-6845, Australia

收稿日期:2013-03-23 修回日期:2013-06-27 出版日期:2013-12-12 发布日期:2013-12-12
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11247222, 51001042, and 11174102), the Henan Joint Funds of the National Natural Science Foundation of China (Grant No. U1304612), the Natural Science Foundation of Education Department of Henan Province, China (Grant Nos. 2011B140015 and 2010B140012), the China Postdoctoral Science Foundation (Grant No. 20110491317), and the Nanyang Normal University Science Foundation, China (Grant Nos. ZX2012018 and ZX2013019).

Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness

Pu Chun-Ying (濮春英)^a, Zhou Da-Wei (周大伟)^a, Bao Dai-Xiao (包代小)^b, Lu Cheng (卢成)^a, Jin Xi-Lian (靳希联)^c, Su Tai-Chao (宿太超)^d, Zhang Fei-Wu (张飞武)^e

a College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China;
b The School Hospital, Nanyang Normal University, Nanyang 473061, China;
c State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
d Institute of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China;
e Nanochemistry Research Institute, Curtin University, Perth, WA-6845, Australia

Received:2013-03-23 Revised:2013-06-27 Online:2013-12-12 Published:2013-12-12
Contact: Pu Chun-Ying E-mail:puchunying@126.com
About author:62.20.D-; 64.60.Bd; 67.25.bd
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11247222, 51001042, and 11174102), the Henan Joint Funds of the National Natural Science Foundation of China (Grant No. U1304612), the Natural Science Foundation of Education Department of Henan Province, China (Grant Nos. 2011B140015 and 2010B140012), the China Postdoctoral Science Foundation (Grant No. 20110491317), and the Nanyang Normal University Science Foundation, China (Grant Nos. ZX2012018 and ZX2013019).

摘要/Abstract

摘要： By the particle-swarm optimization method, it is predicted that tetragonal P4₂mc, I4₁md, and orthorhombic Amm2 phases of vanadium nitride (VN) are energetically more stable than NaCl-type structure at 0 K. The enthalpies of the predicted three new VN phases, along with WC, NaCl, AsNi, CsCl type structures, are calculated each as a function of pressure. It is found that VN exhibits the WC-to-CsCl type phase transition at 256 GPa. For the considered seven crystallographic VN phases, the structures, elastic constants, bulk moduli, shear moduli, and Debye temperatures are investigated. Our calculated equilibrium structural parameters are in very good agreement with the available experimental results and the previous theoretical results for the NaCl phase. The Debye temperatures of VN predicted three novel phases, which are all higher than those of the remaining structures. The elastic constants, thermodynamic properties, and elastic anisotropies of VN under pressure are obtained and the mechanical stabilities are analyzed in detail based on the mechanical stability criteria. Moreover, the effect of metallic bonding on the hardness of VN is also investigated, which shows that VNs in P4₂mc, I4₁md, and Amm2 phases are potential superhard phases. Further investigation on the experimental level is highly recommended to confirm our calculations presented in this paper.

关键词: vanadium nitride, elastic constants, thermodynamic properties, hardness

Abstract: By the particle-swarm optimization method, it is predicted that tetragonal P4₂mc, I4₁md, and orthorhombic Amm2 phases of vanadium nitride (VN) are energetically more stable than NaCl-type structure at 0 K. The enthalpies of the predicted three new VN phases, along with WC, NaCl, AsNi, CsCl type structures, are calculated each as a function of pressure. It is found that VN exhibits the WC-to-CsCl type phase transition at 256 GPa. For the considered seven crystallographic VN phases, the structures, elastic constants, bulk moduli, shear moduli, and Debye temperatures are investigated. Our calculated equilibrium structural parameters are in very good agreement with the available experimental results and the previous theoretical results for the NaCl phase. The Debye temperatures of VN predicted three novel phases, which are all higher than those of the remaining structures. The elastic constants, thermodynamic properties, and elastic anisotropies of VN under pressure are obtained and the mechanical stabilities are analyzed in detail based on the mechanical stability criteria. Moreover, the effect of metallic bonding on the hardness of VN is also investigated, which shows that VNs in P4₂mc, I4₁md, and Amm2 phases are potential superhard phases. Further investigation on the experimental level is highly recommended to confirm our calculations presented in this paper.

Key words: vanadium nitride, elastic constants, thermodynamic properties, hardness

中图分类号: (Elasticity)

62.20.D-

64.60.Bd (General theory of phase transitions) 67.25.bd (Thermodynamic properties)

濮春英, 周大伟, 包代小, 卢成, 靳希联, 宿太超, 张飞武. Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness[J]. 中国物理B, 2014, 23(2): 26201-026201.

Pu Chun-Ying (濮春英), Zhou Da-Wei (周大伟), Bao Dai-Xiao (包代小), Lu Cheng (卢成), Jin Xi-Lian (靳希联), Su Tai-Chao (宿太超), Zhang Fei-Wu (张飞武). Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness[J]. Chin. Phys. B, 2014, 23(2): 26201-026201.

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Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness

Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness

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